| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5077613
Max Phase: Preclinical
Molecular Formula: C9H10N2O3S
Molecular Weight: 226.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCS)Nc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C9H10N2O3S/c12-9(4-5-15)10-7-2-1-3-8(6-7)11(13)14/h1-3,6,15H,4-5H2,(H,10,12)
Standard InChI Key: MBIVBQSPMRLZRF-UHFFFAOYSA-N
Associated Targets(non-human)
BlaVIM-1 79 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 226.26 | Molecular Weight (Monoisotopic): 226.0412 | AlogP: 1.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.47 | Np Likeness Score: -2.00 |
References
| 1. Kaya C, Konstantinović J, Kany AM, Andreas A, Kramer JS, Brunst S, Weizel L, Rotter MJ, Frank D, Yahiaoui S, Müller R, Hartmann RW, Haupenthal J, Proschak E, Wichelhaus TA, Hirsch AKH.. (2022) N-Aryl Mercaptopropionamides as Broad-Spectrum Inhibitors of Metallo-β-Lactamases., 65 (5.0): [PMID:35188771] [10.1021/acs.jmedchem.1c01755] |
Source
Source(1):